ergo
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An object respresenting the configuration of the matrix library. More...
#include <scf.h>
Public Member Functions | |
MatOptions () | |
~MatOptions () | |
void | prepare (const BasisInfoStruct &basisInfo) |
after the parameters are called, this routine is to be called to figure out the basis set permutation. More... | |
Public Attributes | |
mat::SizesAndBlocks | size_block_info |
std::vector< int > | permutationHML |
std::vector< int > | inversePermutationHML |
ergo_real | sparse_threshold |
threshold value for sparse matrix truncation. More... | |
ergo_real | threshold_inch |
Truncation threshold in INCH function. More... | |
int | sparse_matrix_block_size |
int | sparse_matrix_block_factor_3 |
int | sparse_matrix_block_factor_2 |
int | sparse_matrix_block_factor_1 |
int | threads |
int | parallelLevel |
int | no_of_buffers_per_allocator |
int | use_allocator_manager |
An object respresenting the configuration of the matrix library.
All the thresholds and relevant parameters are collected in one object for the purposes of the input processing.
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void SCF::MatOptions::prepare | ( | const BasisInfoStruct & | basisInfo | ) |
after the parameters are called, this routine is to be called to figure out the basis set permutation.
References do_output(), mat::Params::getMatrixParallelLevel(), getMatrixPermutation(), mat::Params::getNProcs(), mat::AllocatorManager< Treal >::init(), mat::AllocatorManager< Treal >::instance(), inversePermutationHML, LOG_AREA_MAIN, LOG_CAT_ERROR, LOG_CAT_INFO, no_of_buffers_per_allocator, BasisInfoStruct::noOfBasisFuncs, parallelLevel, permutationHML, prepareMatrixSizesAndBlocks(), mat::Params::setMatrixParallelLevel(), mat::Params::setNProcs(), size_block_info, sparse_matrix_block_factor_1, sparse_matrix_block_factor_2, sparse_matrix_block_factor_3, sparse_matrix_block_size, threads, and use_allocator_manager.
Referenced by es_run().
std::vector<int> SCF::MatOptions::inversePermutationHML |
Referenced by SCF_restricted::create_eigvec_file(), SCF_unrestricted::create_eigvec_file(), SCF_restricted::create_gabedit_file(), SCF_unrestricted::create_gabedit_file(), SCF_restricted::create_mtx_files_D(), SCF_unrestricted::create_mtx_files_D(), SCF_restricted::create_mtx_files_F(), SCF_unrestricted::create_mtx_files_F(), SCF_restricted::do_mulliken_pop_stuff(), SCF_unrestricted::do_mulliken_pop_stuff(), SCF_unrestricted::do_spin_flip(), do_tdhf_dynamics(), es_run(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_2e_part_and_energy(), SCF_restricted::output_density_images(), SCF_unrestricted::output_density_images(), SCF_restricted::output_density_images_orbital(), prepare(), SCF_restricted::save_final_potential(), SCF_restricted::save_full_matrices_for_matlab(), SCF_general::SCF_general(), SCF_restricted::write_density_to_file(), and SCF_unrestricted::write_density_to_file().
std::vector<int> SCF::MatOptions::permutationHML |
Referenced by SCF_restricted::add_random_disturbance_to_starting_guess(), SCF_unrestricted::add_random_disturbance_to_starting_guess(), SCF_restricted::compute_dipole_moment(), SCF_unrestricted::compute_dipole_moment(), SCF_restricted::compute_gradient_fixeddens(), SCF_restricted::do_mulliken_pop_stuff(), SCF_unrestricted::do_mulliken_pop_stuff(), SCF_unrestricted::do_spin_flip(), do_tdhf_dynamics(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_2e_part_and_energy(), SCF_restricted::get_expected_values_pos_operator(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::get_starting_guess_density(), prepare(), SCF_general::SCF_general(), SCF_restricted::write_diag_dens_to_file(), and SCF_unrestricted::write_diag_dens_to_file().
mat::SizesAndBlocks SCF::MatOptions::size_block_info |
Referenced by SCF_restricted::compute_dipole_moment(), SCF_unrestricted::compute_dipole_moment(), SCF_restricted::compute_gradient_fixeddens(), SCF_restricted::disturb_dens_matrix(), SCF_restricted::disturb_dens_matrix_exact(), SCF_restricted::disturb_dens_matrix_exact_try(), SCF_restricted::disturb_fock_matrix(), SCF_restricted::do_mulliken_pop_stuff(), SCF_unrestricted::do_mulliken_pop_stuff(), do_tdhf_dynamics(), SCF_restricted::get_2e_part_and_energy(), SCF_unrestricted::get_2e_part_and_energy(), SCF_restricted::get_expected_values_pos_operator(), SCF_restricted::get_non_ort_err_mat_normalized_in_ort_basis(), SCF_unrestricted::get_S2(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::get_starting_guess_density(), SCF_restricted::initialize_matrices(), SCF_unrestricted::initialize_matrices(), prepare(), and SCF_general::SCF_general().
int SCF::MatOptions::sparse_matrix_block_size |
Referenced by SCF_general::do_SCF_iterations(), es_run(), and prepare().
ergo_real SCF::MatOptions::sparse_threshold |
threshold value for sparse matrix truncation.
Referenced by es_run(), SCF_unrestricted::get_2e_part_and_energy(), SCF_restricted::get_FDSminusSDF(), SCF_unrestricted::get_FDSminusSDF(), SCF_restricted::get_starting_guess_density(), SCF_unrestricted::get_starting_guess_density(), SCF_general::SCF_general(), and SCF_unrestricted::use_diis_to_get_new_fock_matrix().
ergo_real SCF::MatOptions::threshold_inch |
Truncation threshold in INCH function.
Referenced by es_run(), and SCF_general::SCF_general().